Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: NAD_B_7(2BL4) / Model_46(2BL4/B) = [8.8] Download1577.9124.71MAFKNIADQTNGFYIPCVSLFGPGCAKEIGTKAQNLGAKKALIVTDEGLFKFGVADLIASYLTEAGVASHIFPGAEPNPTDINVHNGVNAYNENGCDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSKVPMTPLIAVNTTAGTASEMTRFCIITNTDTHVKMAIVDWRCTPLIAIDDPKLMIAKPAGLTAATGMDALTHAVEAYVSTAANPITDACAEKAITMISQWLQPAVANGENIEARDAMSYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVCEFNLIACPDRYAKIAELMGVNTHGLTVTEAAYAAIDAIRKLSSSIGIPSGLTELGVKTEDLAVMAENAQKDACMLTNPRKANHAQVVEIFKAAL
Complex: APR_A_7(1RRM) / Model_61(1RRM/A) = [8.6] Download1240.7318.92MAFKNIADQTNGFYIPCVSLFGPGCAKEIGTKAQNLGAKKALIVTDEGLFKFGVADLIASYLTEAGVASHIFPGAEPNPTDINVHNGVNAYNENGCDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSKVPMTPLIAVNTTAGTASEMTRFCIITNTDTHVKMAIVDWRCTPLIAIDDPKLMIAKPAGLTAATGMDALTHAVEAYVSTAANPITDACAEKAITMISQWLQPAVANGENIEARDAMSYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVCEFNLIACPDRYAKIAELMGVNTHGLTVTEAAYAAIDAIRKLSSSIGIPSGLTELGVKTEDLAVMAENAQKDACMLTNPRKANHAQVVEIFKAAL
Consensus
[pKd Mean = 8.70]		-1409
(s=168)		21
(s=3)		MAFKNIADQTNGFYIPCVSLFGPGCAKEIGTKAQNLGAKKALIVTDEGLFKFGVADLIASYLTEAGVASHIFPGAEPNPTDINVHNGVNAYNENGCDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSKVPMTPLIAVNTTAGTASEMTRFCIITNTDTHVKMAIVDWRCTPLIAIDDPKLMIAKPAGLTAATGMDALTHAVEAYVSTAANPITDACAEKAITMISQWLQPAVANGENIEARDAMSYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVCEFNLIACPDRYAKIAELMGVNTHGLTVTEAAYAAIDAIRKLSSSIGIPSGLTELGVKTEDLAVMAENAQKDACMLTNPRKANHAQVVEIFKAAL



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
ASP46C222[O],
ASP46O121[O],
ASP46CG1821[P], 9[C], 6[O], 2[N],
ASP46CB723[O], 4[C],
ASP46CA222[O],
ASP46OD11628[C], 1[P], 1[N], 6[O],
ASP46OD231211[O], 4[N], 2[P], 14[C],
GLU47N121[O],
GLU47C121[O],
GLY48O222[O],
GLY48C322[O], 1[N],
GLY48CA423[O], 1[C],
GLY48N321[C], 2[O],
LEU49CD222213[C], 2[O], 7[N],
LEU49CA222[O],
LEU49CB421[C], 1[N], 2[O],
LEU49N621[N], 2[O], 3[C],
LEU49CG24212[C], 10[N], 2[O],
LEU49CD12227[N], 2[O], 13[C],
PHE52CZ724[N], 3[C],
PHE52CD2925[C], 4[N],
PHE52CE1721[O], 2[N], 4[C],
PHE52CB422[N], 2[C],
PHE52CD1721[O], 2[N], 4[C],
PHE52CE21125[C], 1[O], 5[N],
PHE52CG624[N], 2[C],
VAL54CG2924[N], 5[C],
VAL54CG1322[N], 1[C],
VAL54CB222[N],
GLU76O222[O],
GLU76C222[O],
PRO77CD1326[O], 1[P], 6[C],
PRO77CB19211[O], 6[C], 2[P],
PRO77CG1722[P], 8[C], 7[O],
PRO77CA1422[P], 4[C], 8[O],
PRO77O424[O],
PRO77N822[P], 2[C], 4[O],
PRO77C622[C], 4[O],
ASN78OD1724[O], 3[C],
ASN78ND21626[O], 10[C],
ASN78CG1024[O], 6[C],
ASN78O222[O],
ASN78CB724[O], 3[C],
ASN78N1322[P], 6[C], 5[O],
ASN78C322[O], 1[C],
ASN78CA1226[C], 6[O],
PRO79CG321[C], 2[O],
PRO79CB121[O],
PRO79CD1026[O], 4[C],
PRO79CA121[O],
PRO79N322[O], 1[C],
GLY103O424[O],
GLY103CA622[N], 2[O], 2[C],
GLY103C822[C], 2[N], 4[O],
GLY104C24216[O], 4[P], 4[C],
GLY104O1524[P], 1[C], 10[O],
GLY104N2122[C], 4[P], 4[N], 11[O],
GLY104CA24214[O], 2[N], 4[P], 4[C],
GLY105CA3324[P], 11[C], 17[O], 1[N],
GLY105N29217[O], 4[P], 8[C],
GLY105O2021[N], 10[O], 9[C],
GLY105C30210[C], 4[P], 1[N], 15[O],
SER106CA24213[O], 7[C], 4[P],
SER106C925[O], 2[C], 2[P],
SER106O222[O],
SER106OG3124[P], 12[C], 15[O],
SER106CB2524[P], 7[C], 14[O],
SER106N3029[C], 4[P], 17[O],
SER107CA222[O],
SER107CB222[O],
SER107N624[O], 2[P],
SER107OG222[O],
ASP109CB523[C], 2[O],
ASP109OD220212[C], 6[O], 2[N],
ASP109OD1823[O], 1[N], 4[C],
ASP109CG1024[O], 1[N], 5[C],
ASN144ND2222[O],
ASN144OD1222[O],
THR145O1628[C], 8[N],
THR145CG21026[C], 4[N],
THR145CB1628[C], 8[N],
THR145CA1024[N], 6[C],
THR145N424[N],
THR145OG11628[N], 8[C],
THR145C1124[N], 7[C],
THR146OG117210[O], 2[N], 2[C], 3[P],
THR146O121[O],
THR146CG23626[N], 14[O], 12[C], 4[P],
THR146N1226[C], 4[N], 2[O],
THR146CB1522[P], 4[C], 7[O], 2[N],
THR146C222[O],
THR146CA1024[C], 2[O], 4[N],
GLY148C221[C], 1[O],
GLY148CA121[O],
GLY148N121[O],
THR149O926[C], 1[N], 2[O],
THR149CB2321[N], 9[O], 2[P], 11[C],
THR149N1125[O], 2[P], 4[C],
THR149C621[O], 1[N], 4[C],
THR149OG127211[O], 1[N], 2[P], 13[C],
THR149CA1626[C], 1[P], 8[O], 1[N],
THR149CG22521[N], 9[O], 2[P], 13[C],
ALA150N121[C],
SER151OG321[C], 2[O],
THR154CB121[O],
THR154OG1321[N], 1[O], 1[C],
THR154CG2121[O],
PHE156CD2321[N], 1[O], 1[C],
PHE156CD1722[O], 1[N], 4[C],
PHE156O321[N], 1[O], 1[C],
PHE156CZ822[O], 1[N], 5[C],
PHE156CE2521[N], 1[O], 3[C],
PHE156CB321[C], 1[N], 1[O],
PHE156CA121[N],
PHE156C221[C], 1[N],
PHE156CE11122[O], 2[N], 7[C],
PHE156CG422[C], 1[O], 1[N],
CYS157N121[N],
CYS157C121[N],
CYS157O121[N],
CYS157CA121[N],
ILE158CA522[C], 2[O], 1[N],
ILE158N523[C], 1[O], 1[N],
ILE158CG1921[N], 3[O], 5[C],
ILE158CG21629[C], 2[N], 5[O],
ILE158O724[C], 3[O],
ILE158CB1427[C], 2[N], 5[O],
ILE158CD11126[C], 2[N], 3[O],
ILE158C323[O],
LYS167CE1026[C], 4[O],
LYS167NZ1629[C], 6[O], 1[N],
LYS167CD624[O], 2[C],
LYS167CB121[O],
LYS167CG321[C], 2[O],
ALA169CB121[N],
ALA169CA121[N],
LEU186O1026[N], 4[C],
LEU186C422[C], 2[N],
LEU186CA222[N],
MET187CB222[N],
MET187O724[N], 3[C],
MET187N222[N],
MET187C622[C], 4[N],
MET187CG222[N],
MET187CA422[N], 2[C],
ILE188CA121[N],
ILE188N321[C], 2[N],
ILE188C524[N], 1[C],
ILE188O222[N],
ALA189O1428[C], 6[N],
ALA189CB1327[C], 6[N],
ALA189C1428[C], 6[N],
ALA189N824[C], 4[N],
ALA189CA1025[N], 5[C],
LYS190CG20210[N], 10[C],
LYS190O222[N],
LYS190CE422[C], 2[N],
LYS190CD1426[N], 8[C],
LYS190N1527[N], 8[C],
LYS190CB1628[N], 8[C],
LYS190CA1628[C], 8[N],
LYS190C1026[N], 4[C],
PRO191CD1328[C], 5[N],
PRO191CG523[N], 2[C],
PRO191N724[N], 3[C],
LEU194CB622[C], 2[N], 2[O],
LEU194CD236210[N], 6[O], 20[C],
LEU194CG24216[C], 6[N], 2[O],
LEU194CD12623[P], 10[C], 10[O], 3[N],
THR198CB624[O], 2[P],
THR198CA222[O],
THR198CG21022[P], 8[O],
THR198OG1323[O],
THR198N222[O],
ASP201OD1721[O], 1[N], 5[C],
ASP201CG824[C], 3[O], 1[N],
ASP201CB523[C], 2[O],
ASP201OD21926[O], 1[N], 11[C], 1[P],
HIS205CD2521[O], 4[C],
HIS205ND1524[C], 1[O],
HIS205CE1922[O], 1[N], 6[C],
HIS205NE2921[N], 2[O], 6[C],
HIS205CG322[C], 1[O],
PHE261CG121[O],
PHE261CD2121[O],
PHE261CD1221[C], 1[O],
PHE261CE1621[N], 1[O], 4[C],
PHE261CE2221[O], 1[C],
PHE261CZ621[O], 1[N], 4[C],
LEU266CD1521[N], 1[O], 3[C],
LEU266CG221[C], 1[O],
LEU266CD2121[O],
HIS270CD2922[N], 1[O], 6[C],
HIS270CE1521[O], 4[C],
HIS270CG423[C], 1[O],
HIS270NE2921[O], 2[N], 6[C],
HIS270ND1222[C],
HIS274CE1822[O], 2[N], 4[C],
HIS274ND1221[C], 1[N],
HIS274CG222[O],
HIS274NE21422[N], 4[O], 8[C],
HIS274CD2925[C], 2[N], 2[O],
HIS284CB2721[N], 11[O], 13[C], 2[P],
HIS284CA926[C], 3[O],
HIS284ND12221[N], 7[O], 14[C],
HIS284NE22026[O], 1[N], 13[C],
HIS284N1025[C], 5[O],
HIS284CD22421[N], 8[O], 15[C],
HIS284CG25215[C], 9[O], 1[N],
HIS284CE119212[C], 5[O], 2[N],
GLY285N222[O],
GLY285CA121[O],
ASN288OD1222[C],
CYS369SG321[C], 1[N], 1[O],
Total = 214



Download csv file of statistical distribution of contacts